1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate

C12H15NO5S-2 — CID 22120946

IUPAC1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)[O-])CCC1
InChIInChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;6-5(4(7)8)2-1-3-5/h2-5H,1H3,(H,8,9,10);1-3,6H2,(H,7,8)/p-2
InChIKeyIJJGENXMFCJRPO-UHFFFAOYSA-L
MW285.32 g/mol
LogP-0.48
Rot. Bonds2

About 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate

1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate (PubChem CID 22120946) has the molecular formula C12H15NO5S-2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
PubChem CID22120946
Molecular FormulaC12H15NO5S-2
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)[O-])CCC1
InChIInChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;6-5(4(7)8)2-1-3-5/h2-5H,1H3,(H,8,9,10);1-3,6H2,(H,7,8)/p-2
InChIKeyIJJGENXMFCJRPO-UHFFFAOYSA-L
XLogP-0.48
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The IUPAC name of 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate (CID 22120946) is 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate.
What is the SMILES notation for 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The canonical SMILES for 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)[O-])CCC1.
What is the InChIKey of 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The InChIKey is IJJGENXMFCJRPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8O3S.C5H9NO2/c1-6-2-4-7(5-3-6)11(8,9)10;6-5(4(7)8)2-1-3-5/h2-5H,1H3,(H,8,9,10);1-3,6H2,(H,7,8)/p-2.
What are the key properties of 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate has a molecular weight of 285.32 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate is sourced from PubChem (CID 22120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).